tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde

C28H52N4O5 — CID 158414348

IUPACtert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.O=CC1CC1
InChIInChI=1S/C14H26N2O2.C10H20N2O2.C4H6O/c1-14(2,3)18-13(17)15-12-6-8-16(9-7-12)10-11-4-5-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;5-3-4-1-2-4/h11-12H,4-10H2,1-3H3,(H,15,17);8,11H,4-7H2,1-3H3,(H,12,13);3-4H,1-2H2
InChIKeyGZRVUUOKGUNKRF-UHFFFAOYSA-N
MW524.75 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde

tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde (PubChem CID 158414348) has the molecular formula C28H52N4O5 and a molecular weight of 524.75 g/mol. Its IUPAC name is tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde.

Molecular Properties

Compound Nametert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde
PubChem CID158414348
Molecular FormulaC28H52N4O5
Molecular Weight524.75 g/mol
Exact Mass524.39
IUPAC Nametert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.O=CC1CC1
InChIInChI=1S/C14H26N2O2.C10H20N2O2.C4H6O/c1-14(2,3)18-13(17)15-12-6-8-16(9-7-12)10-11-4-5-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;5-3-4-1-2-4/h11-12H,4-10H2,1-3H3,(H,15,17);8,11H,4-7H2,1-3H3,(H,12,13);3-4H,1-2H2
InChIKeyGZRVUUOKGUNKRF-UHFFFAOYSA-N
XLogP4.24
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.75
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 86662008
tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
CID 53256386
tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate
CID 164556964
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 158787705
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
CID 174605400
2-methylbutan-2-yl N-piperidin-4-ylcarbamate
CID 67158317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde?
The IUPAC name of tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde (CID 158414348) is tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde.
What is the SMILES notation for tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde?
The canonical SMILES for tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde is CC(C)(C)OC(=O)NC1CCN(CC2CC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.O=CC1CC1.
What is the InChIKey of tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde?
The InChIKey is GZRVUUOKGUNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.C10H20N2O2.C4H6O/c1-14(2,3)18-13(17)15-12-6-8-16(9-7-12)10-11-4-5-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;5-3-4-1-2-4/h11-12H,4-10H2,1-3H3,(H,15,17);8,11H,4-7H2,1-3H3,(H,12,13);3-4H,1-2H2.
What are the key properties of tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde?
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde has a molecular weight of 524.75 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde is sourced from PubChem (CID 158414348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).