tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate

C22H40N4O4 — CID 99786774

IUPACtert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate
SMILESC[C@@H]1CCCN1C(=O)CCN1CCCC[C@@H]1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O4/c1-17-8-7-14-26(17)20(28)11-15-25-13-6-5-9-18(25)16-24-19(27)10-12-23-21(29)30-22(2,3)4/h17-18H,5-16H2,1-4H3,(H,23,29)(H,24,27)/t17-,18-/m1/s1
InChIKeyYZNYCCKMSMJLHZ-QZTJIDSGSA-N
MW424.59 g/mol
LogP2.27
Rot. Bonds8

About tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate (PubChem CID 99786774) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate
PubChem CID99786774
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Nametert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate
SMILESC[C@@H]1CCCN1C(=O)CCN1CCCC[C@@H]1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O4/c1-17-8-7-14-26(17)20(28)11-15-25-13-6-5-9-18(25)16-24-19(27)10-12-23-21(29)30-22(2,3)4/h17-18H,5-16H2,1-4H3,(H,23,29)(H,24,27)/t17-,18-/m1/s1
InChIKeyYZNYCCKMSMJLHZ-QZTJIDSGSA-N
XLogP2.27
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60606736
tert-butyl N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 127108331
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tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate
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tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919505
tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919227
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate (CID 99786774) is tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate is C[C@@H]1CCCN1C(=O)CCN1CCCC[C@@H]1CNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is YZNYCCKMSMJLHZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-17-8-7-14-26(17)20(28)11-15-25-13-6-5-9-18(25)16-24-19(27)10-12-23-21(29)30-22(2,3)4/h17-18H,5-16H2,1-4H3,(H,23,29)(H,24,27)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 424.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 99786774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).