1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea

C14H29N5O — CID 158144177

IUPAC1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILES[H]/N=C(\N)CCCCN1CC[C@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C14H29N5O/c1-14(2,3)18-13(20)17-11-7-9-19(10-11)8-5-4-6-12(15)16/h11H,4-10H2,1-3H3,(H3,15,16)(H2,17,18,20)/t11-/m0/s1
InChIKeyFUHQHIOXKOKIJP-NSHDSACASA-N
MW283.42 g/mol
LogP1.26
Rot. Bonds6

About 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea

1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 158144177) has the molecular formula C14H29N5O and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID158144177
Molecular FormulaC14H29N5O
Molecular Weight283.42 g/mol
Exact Mass283.24
IUPAC Name1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILES[H]/N=C(\N)CCCCN1CC[C@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C14H29N5O/c1-14(2,3)18-13(20)17-11-7-9-19(10-11)8-5-4-6-12(15)16/h11H,4-10H2,1-3H3,(H3,15,16)(H2,17,18,20)/t11-/m0/s1
InChIKeyFUHQHIOXKOKIJP-NSHDSACASA-N
XLogP1.26
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 116013675
1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea
CID 89492884
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 90210440
1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea
CID 118591679
1-tert-butyl-3-[(3R)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]urea
CID 132234564
1-tert-butyl-3-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]urea
CID 132235359
1-[(3R)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 147569924
1-(1-Amino-1-iminobutan-2-yl)-3-tert-butylurea
CID 64406205
1-(1-Amino-1-iminopentan-3-yl)-3-tert-butylurea
CID 64406640
1-(1-Amino-1-iminopentan-2-yl)-3-propylurea
CID 64407049
1-(4-Carbamimidoyl-1-methylpiperidin-4-yl)-3-propan-2-ylurea
CID 64407238
1-(1-Amino-1-iminopentan-2-yl)-3-propan-2-ylurea
CID 64407254

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea (CID 158144177) is 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea is [H]/N=C(\N)CCCCN1CC[C@H](NC(=O)NC(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is FUHQHIOXKOKIJP-NSHDSACASA-N. The full InChI is InChI=1S/C14H29N5O/c1-14(2,3)18-13(20)17-11-7-9-19(10-11)8-5-4-6-12(15)16/h11H,4-10H2,1-3H3,(H3,15,16)(H2,17,18,20)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 283.42 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5-amino-5-iminopentyl)pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 158144177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).