(2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C14H27N3O — CID 121230429

IUPAC(2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(CNCC2CC2)C1
InChIInChI=1S/C14H27N3O/c1-10(2)13(15)14(18)17-6-5-12(9-17)8-16-7-11-3-4-11/h10-13,16H,3-9,15H2,1-2H3/t12?,13-/m0/s1
InChIKeyCYSMSCBTVGTMOS-ABLWVSNPSA-N
MW253.39 g/mol
LogP0.82
Rot. Bonds6

About (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 121230429) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID121230429
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name(2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(CNCC2CC2)C1
InChIInChI=1S/C14H27N3O/c1-10(2)13(15)14(18)17-6-5-12(9-17)8-16-7-11-3-4-11/h10-13,16H,3-9,15H2,1-2H3/t12?,13-/m0/s1
InChIKeyCYSMSCBTVGTMOS-ABLWVSNPSA-N
XLogP0.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]acetamide
CID 96554614
(2R)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 103942705
(2S)-2-amino-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 121230377
[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]methylurea
CID 79013238
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-cyclopropylacetamide
CID 66567716
N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119288848
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
2-amino-3-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]butan-1-one
CID 169182421
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylacetamide
CID 66567701
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]carbamate
CID 66566330
tert-butyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 77144000
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 121230429) is (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC(CNCC2CC2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is CYSMSCBTVGTMOS-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H27N3O/c1-10(2)13(15)14(18)17-6-5-12(9-17)8-16-7-11-3-4-11/h10-13,16H,3-9,15H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 253.39 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 121230429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).